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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ABS ABS '(S)-(N-PHENYL-2-HYDROXY-ETHYL)-2'-DE' DNA 51 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABS
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
ABS OP3 O OP -0.666 0.000 0.000 0.000
ABS P P P 0.000 -1.246 0.292 -0.807
ABS OP1 O OP -0.666 -1.708 -0.971 -1.499
ABS OP2 O OP -0.666 -0.938 1.351 -1.843
ABS "O5'" O O2 0.000 -2.408 0.822 0.173
ABS "C5'" C CH2 0.000 -2.652 -0.216 1.123
ABS "H5'" H H 0.000 -1.736 -0.420 1.681
ABS "H5''" H H 0.000 -2.967 -1.121 0.599
ABS "C4'" C CH1 0.000 -3.753 0.225 2.089
ABS "H4'" H H 0.000 -3.444 1.129 2.633
ABS "C3'" C CH1 0.000 -4.094 -0.908 3.082
ABS "H3'" H H 0.000 -3.825 -1.885 2.657
ABS "C2'" C CH2 0.000 -5.624 -0.801 3.268
ABS "H2'" H H 0.000 -5.898 -0.585 4.302
ABS "H2''" H H 0.000 -6.141 -1.704 2.936
ABS "C1'" C CH1 0.000 -6.029 0.386 2.368
ABS "H1'" H H 0.000 -6.072 1.314 2.955
ABS "O4'" O O2 0.000 -4.985 0.468 1.373
ABS N9 N NR5 0.000 -7.323 0.126 1.732
ABS C8 C CR15 0.000 -7.523 -0.487 0.531
ABS H8 H H 0.000 -6.737 -0.865 -0.112
ABS N7 N NRD5 0.000 -8.795 -0.553 0.272
ABS C5 C CR56 0.000 -9.492 0.012 1.286
ABS C4 C CR56 0.000 -8.555 0.450 2.238
ABS C6 C CR6 0.000 -10.855 0.224 1.551
ABS N1 N NRD6 0.000 -11.193 0.831 2.684
ABS C2 C CR16 0.000 -10.277 1.230 3.547
ABS H2 H H 0.000 -10.596 1.722 4.457
ABS N3 N NRD6 0.000 -8.989 1.053 3.340
ABS N6 N NH1 0.000 -11.824 -0.190 0.655
ABS H6 H H 0.000 -11.554 -0.651 -0.203
ABS CB C CH2 0.000 -13.241 0.038 0.949
ABS HB1 H H 0.000 -13.422 1.109 1.058
ABS HB2 H H 0.000 -13.506 -0.471 1.878
ABS CA C CH1 0.000 -14.095 -0.511 -0.196
ABS HA H H 0.000 -13.827 0.000 -1.131
ABS OA O OH1 0.000 -13.858 -1.913 -0.336
ABS HOA H H 0.000 -14.094 -2.363 0.487
ABS CS6 C CR6 0.000 -15.552 -0.275 0.106
ABS CS5 C CR16 0.000 -16.279 -1.230 0.792
ABS HS5 H H 0.000 -15.802 -2.149 1.110
ABS CS4 C CR16 0.000 -17.615 -1.011 1.073
ABS HS4 H H 0.000 -18.183 -1.756 1.617
ABS CS3 C CR16 0.000 -18.226 0.157 0.660
ABS HS3 H H 0.000 -19.273 0.327 0.877
ABS CS2 C CR16 0.000 -17.500 1.109 -0.031
ABS HS2 H H 0.000 -17.978 2.025 -0.356
ABS CS1 C CR16 0.000 -16.164 0.893 -0.308
ABS HS1 H H 0.000 -15.595 1.639 -0.850
ABS "O3'" O OH1 0.000 -3.422 -0.702 4.326
ABS "HO3'" H H 0.000 -3.696 -1.421 4.913
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
ABS OP3 n/a P START
ABS P OP3 "O5'" .
ABS OP1 P . .
ABS OP2 P . .
ABS "O5'" P "C5'" .
ABS "C5'" "O5'" "C4'" .
ABS "H5'" "C5'" . .
ABS "H5''" "C5'" . .
ABS "C4'" "C5'" "C3'" .
ABS "H4'" "C4'" . .
ABS "C3'" "C4'" "O3'" .
ABS "H3'" "C3'" . .
ABS "C2'" "C3'" "C1'" .
ABS "H2'" "C2'" . .
ABS "H2''" "C2'" . .
ABS "C1'" "C2'" N9 .
ABS "H1'" "C1'" . .
ABS "O4'" "C1'" . .
ABS N9 "C1'" C8 .
ABS C8 N9 N7 .
ABS H8 C8 . .
ABS N7 C8 C5 .
ABS C5 N7 C6 .
ABS C4 C5 . .
ABS C6 C5 N6 .
ABS N1 C6 C2 .
ABS C2 N1 N3 .
ABS H2 C2 . .
ABS N3 C2 . .
ABS N6 C6 CB .
ABS H6 N6 . .
ABS CB N6 CA .
ABS HB1 CB . .
ABS HB2 CB . .
ABS CA CB CS6 .
ABS HA CA . .
ABS OA CA HOA .
ABS HOA OA . .
ABS CS6 CA CS5 .
ABS CS5 CS6 CS4 .
ABS HS5 CS5 . .
ABS CS4 CS5 CS3 .
ABS HS4 CS4 . .
ABS CS3 CS4 CS2 .
ABS HS3 CS3 . .
ABS CS2 CS3 CS1 .
ABS HS2 CS2 . .
ABS CS1 CS2 HS1 .
ABS HS1 CS1 . .
ABS "O3'" "C3'" . END
ABS "HO3'" "O3'" . .
ABS "C4'" "O4'" . ADD
ABS N9 C4 . ADD
ABS C4 N3 . ADD
ABS CS6 CS1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
ABS OP1 P deloc 1.510 0.020
ABS OP2 P deloc 1.510 0.020
ABS "O5'" P single 1.610 0.020
ABS P OP3 deloc 1.510 0.020
ABS "C5'" "O5'" single 1.426 0.020
ABS "C4'" "C5'" single 1.524 0.020
ABS "H5'" "C5'" single 1.092 0.020
ABS "H5''" "C5'" single 1.092 0.020
ABS "C4'" "O4'" single 1.426 0.020
ABS "C3'" "C4'" single 1.524 0.020
ABS "H4'" "C4'" single 1.099 0.020
ABS "O4'" "C1'" single 1.426 0.020
ABS N9 "C1'" single 1.485 0.020
ABS "C1'" "C2'" single 1.524 0.020
ABS "H1'" "C1'" single 1.099 0.020
ABS N9 C4 single 1.337 0.020
ABS C8 N9 single 1.337 0.020
ABS C4 N3 double 1.355 0.020
ABS C4 C5 single 1.490 0.020
ABS N3 C2 single 1.337 0.020
ABS C2 N1 double 1.337 0.020
ABS H2 C2 single 1.083 0.020
ABS N1 C6 single 1.350 0.020
ABS N6 C6 single 1.350 0.020
ABS C6 C5 double 1.490 0.020
ABS CB N6 single 1.450 0.020
ABS H6 N6 single 1.010 0.020
ABS OA CA single 1.432 0.020
ABS CA CB single 1.524 0.020
ABS CS6 CA single 1.480 0.020
ABS HA CA single 1.099 0.020
ABS HOA OA single 0.967 0.020
ABS HB1 CB single 1.092 0.020
ABS HB2 CB single 1.092 0.020
ABS CS6 CS1 double 1.390 0.020
ABS CS5 CS6 single 1.390 0.020
ABS CS1 CS2 single 1.390 0.020
ABS HS1 CS1 single 1.083 0.020
ABS CS4 CS5 double 1.390 0.020
ABS HS5 CS5 single 1.083 0.020
ABS CS2 CS3 double 1.390 0.020
ABS HS2 CS2 single 1.083 0.020
ABS CS3 CS4 single 1.390 0.020
ABS HS4 CS4 single 1.083 0.020
ABS HS3 CS3 single 1.083 0.020
ABS C5 N7 single 1.350 0.020
ABS N7 C8 double 1.350 0.020
ABS H8 C8 single 1.083 0.020
ABS "C2'" "C3'" single 1.524 0.020
ABS "H2'" "C2'" single 1.092 0.020
ABS "H2''" "C2'" single 1.092 0.020
ABS "O3'" "C3'" single 1.432 0.020
ABS "H3'" "C3'" single 1.099 0.020
ABS "HO3'" "O3'" single 0.967 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
ABS OP3 P OP1 119.900 3.000
ABS OP3 P OP2 119.900 3.000
ABS OP3 P "O5'" 108.200 3.000
ABS OP1 P OP2 119.900 3.000
ABS OP1 P "O5'" 108.200 3.000
ABS OP2 P "O5'" 108.200 3.000
ABS P "O5'" "C5'" 120.500 3.000
ABS "O5'" "C5'" "H5'" 109.470 3.000
ABS "O5'" "C5'" "H5''" 109.470 3.000
ABS "O5'" "C5'" "C4'" 109.470 3.000
ABS "H5'" "C5'" "H5''" 107.900 3.000
ABS "H5'" "C5'" "C4'" 109.470 3.000
ABS "H5''" "C5'" "C4'" 109.470 3.000
ABS "C5'" "C4'" "H4'" 108.340 3.000
ABS "C5'" "C4'" "C3'" 111.000 3.000
ABS "C5'" "C4'" "O4'" 109.470 3.000
ABS "H4'" "C4'" "C3'" 108.340 3.000
ABS "H4'" "C4'" "O4'" 109.470 3.000
ABS "C3'" "C4'" "O4'" 109.470 3.000
ABS "C4'" "C3'" "H3'" 108.340 3.000
ABS "C4'" "C3'" "C2'" 111.000 3.000
ABS "C4'" "C3'" "O3'" 109.470 3.000
ABS "H3'" "C3'" "C2'" 108.340 3.000
ABS "H3'" "C3'" "O3'" 109.470 3.000
ABS "C2'" "C3'" "O3'" 109.470 3.000
ABS "C3'" "C2'" "H2'" 109.470 3.000
ABS "C3'" "C2'" "H2''" 109.470 3.000
ABS "C3'" "C2'" "C1'" 111.000 3.000
ABS "H2'" "C2'" "H2''" 107.900 3.000
ABS "H2'" "C2'" "C1'" 109.470 3.000
ABS "H2''" "C2'" "C1'" 109.470 3.000
ABS "C2'" "C1'" "H1'" 108.340 3.000
ABS "C2'" "C1'" "O4'" 109.470 3.000
ABS "C2'" "C1'" N9 109.470 3.000
ABS "H1'" "C1'" "O4'" 109.470 3.000
ABS "H1'" "C1'" N9 109.470 3.000
ABS "O4'" "C1'" N9 109.470 3.000
ABS "C1'" "O4'" "C4'" 111.800 3.000
ABS "C1'" N9 C8 126.000 3.000
ABS "C1'" N9 C4 126.000 3.000
ABS C8 N9 C4 108.000 3.000
ABS N9 C8 H8 126.000 3.000
ABS N9 C8 N7 108.000 3.000
ABS H8 C8 N7 126.000 3.000
ABS C8 N7 C5 108.000 3.000
ABS N7 C5 C4 108.000 3.000
ABS N7 C5 C6 132.000 3.000
ABS C4 C5 C6 120.000 3.000
ABS C5 C4 N9 108.000 3.000
ABS C5 C4 N3 120.000 3.000
ABS N9 C4 N3 132.000 3.000
ABS C5 C6 N1 120.000 3.000
ABS C5 C6 N6 120.000 3.000
ABS N1 C6 N6 120.000 3.000
ABS C6 N1 C2 120.000 3.000
ABS N1 C2 H2 120.000 3.000
ABS N1 C2 N3 120.000 3.000
ABS H2 C2 N3 120.000 3.000
ABS C2 N3 C4 120.000 3.000
ABS C6 N6 H6 120.000 3.000
ABS C6 N6 CB 120.000 3.000
ABS H6 N6 CB 118.500 3.000
ABS N6 CB HB1 109.470 3.000
ABS N6 CB HB2 109.470 3.000
ABS N6 CB CA 110.000 3.000
ABS HB1 CB HB2 107.900 3.000
ABS HB1 CB CA 109.470 3.000
ABS HB2 CB CA 109.470 3.000
ABS CB CA HA 108.340 3.000
ABS CB CA OA 109.470 3.000
ABS CB CA CS6 109.470 3.000
ABS HA CA OA 109.470 3.000
ABS HA CA CS6 109.470 3.000
ABS OA CA CS6 109.470 3.000
ABS CA OA HOA 109.470 3.000
ABS CA CS6 CS5 120.000 3.000
ABS CA CS6 CS1 120.000 3.000
ABS CS5 CS6 CS1 120.000 3.000
ABS CS6 CS5 HS5 120.000 3.000
ABS CS6 CS5 CS4 120.000 3.000
ABS HS5 CS5 CS4 120.000 3.000
ABS CS5 CS4 HS4 120.000 3.000
ABS CS5 CS4 CS3 120.000 3.000
ABS HS4 CS4 CS3 120.000 3.000
ABS CS4 CS3 HS3 120.000 3.000
ABS CS4 CS3 CS2 120.000 3.000
ABS HS3 CS3 CS2 120.000 3.000
ABS CS3 CS2 HS2 120.000 3.000
ABS CS3 CS2 CS1 120.000 3.000
ABS HS2 CS2 CS1 120.000 3.000
ABS CS2 CS1 HS1 120.000 3.000
ABS CS2 CS1 CS6 120.000 3.000
ABS HS1 CS1 CS6 120.000 3.000
ABS "C3'" "O3'" "HO3'" 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
ABS var_1 OP3 P "O5'" "C5'" -60.056 20.000 1
ABS var_2 P "O5'" "C5'" "C4'" -179.946 20.000 1
ABS var_3 "O5'" "C5'" "C4'" "C3'" 176.917 20.000 3
ABS var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ABS var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
ABS var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ABS var_7 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ABS var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ABS var_9 "C2'" "C1'" N9 C8 -89.996 20.000 1
ABS CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
ABS CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
ABS CONST_3 N9 C8 N7 C5 0.000 0.000 0
ABS CONST_4 C8 N7 C5 C6 180.000 0.000 0
ABS CONST_5 N7 C5 C4 N9 0.000 0.000 0
ABS CONST_6 C5 C4 N3 C2 0.000 0.000 0
ABS CONST_7 N7 C5 C6 N6 0.000 0.000 0
ABS CONST_8 C5 C6 N1 C2 0.000 0.000 0
ABS CONST_9 C6 N1 C2 N3 0.000 0.000 0
ABS CONST_10 N1 C2 N3 C4 0.000 0.000 0
ABS var_10 C5 C6 N6 CB 179.922 20.000 1
ABS var_11 C6 N6 CB CA 179.980 20.000 3
ABS var_12 N6 CB CA CS6 -179.941 20.000 3
ABS var_13 CB CA OA HOA 60.034 20.000 1
ABS var_14 CB CA CS6 CS5 -90.242 20.000 1
ABS CONST_11 CA CS6 CS1 CS2 180.000 0.000 0
ABS CONST_12 CA CS6 CS5 CS4 180.000 0.000 0
ABS CONST_13 CS6 CS5 CS4 CS3 0.000 0.000 0
ABS CONST_14 CS5 CS4 CS3 CS2 0.000 0.000 0
ABS CONST_15 CS4 CS3 CS2 CS1 0.000 0.000 0
ABS CONST_16 CS3 CS2 CS1 CS6 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
ABS chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ABS chir_02 "C1'" "O4'" N9 "C2'" negativ
ABS chir_03 CA OA CB CS6 positiv
ABS chir_04 "C3'" "C4'" "C2'" "O3'" positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ABS plan-1 N9 0.020
ABS plan-1 "C1'" 0.020
ABS plan-1 C4 0.020
ABS plan-1 C8 0.020
ABS plan-1 N7 0.020
ABS plan-1 N3 0.020
ABS plan-1 C5 0.020
ABS plan-1 C2 0.020
ABS plan-1 N1 0.020
ABS plan-1 C6 0.020
ABS plan-1 H2 0.020
ABS plan-1 N6 0.020
ABS plan-1 H8 0.020
ABS plan-1 H6 0.020
ABS plan-2 N6 0.020
ABS plan-2 C6 0.020
ABS plan-2 CB 0.020
ABS plan-2 H6 0.020
ABS plan-3 CS6 0.020
ABS plan-3 CA 0.020
ABS plan-3 CS1 0.020
ABS plan-3 CS5 0.020
ABS plan-3 CS2 0.020
ABS plan-3 CS4 0.020
ABS plan-3 CS3 0.020
ABS plan-3 HS1 0.020
ABS plan-3 HS5 0.020
ABS plan-3 HS2 0.020
ABS plan-3 HS4 0.020
ABS plan-3 HS3 0.020
# ------------------------------------------------------
|
